GENERAL INFO

Title: 000134396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74472
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 1 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -555.230662625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8802 -1.2418 1.7629 2.8610

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3312 -70.5108 -76.3043 0.1289 12.3576 1.2928

JOB |

Energies

Energy Value Units
SCF Done: -555.230640145 Eh
Zero-point correction 0.205609 Eh
Thermal correction to Energy 0.218261 Eh
Thermal correction to Enthalpy 0.219205 Eh
Thermal correction to Gibbs Free Energy 0.166250 Eh
Sum of electronic and zero-point Energies -555.025031 Eh
Sum of electronic and thermal Energies -555.012379 Eh
Sum of electronic and thermal Enthalpies -555.011435 Eh
Sum of electronic and thermal Free Energies -555.064390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8731 -1.0395 -1.8966 2.8611

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1165 -70.2375 -76.4879 -1.7259 12.1133 -0.6738

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